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NCID-ZINC03954029

 MMsINC code: MMs02382156
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1c2c(cccc2)c(N=Nc2ccc3c(cccc3S(O)(=O)=O)c2O)cc1
InChI:   InChI=1/C20H14N2O7S2/c23-20-15-6-3-7-18(30(24,25)26)14(15)8-9-17(20)22-21-16-10-11-19(31(27,28)29)13-5-2-1-4-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -6.77163  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00713885  Sterimol/B1: 2.52065  Sterimol/B2: 3.24933  Sterimol/B3: 3.39704
  Sterimol/B4: 8.11349  Sterimol/L: 18.2257 
 
 Surface and Volume Properties
  Accessible surface: 659.131  Positive charged surface: 272.185  Negative charged surface: 364.804  Volume: 360.625
  Hydrophobic surface: 394.016  Hydrophilic surface: 265.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02382157
NCID-ZINC03954029